Triphenyl(propyl)phosphonium bromide(6228-47-3) MS
Product NameTriphenyl(propyl)phosphonium bromide
CAS6228-47-3
Molecular FormulaC21H22BrP
Molecular Weight385.28
InChIInChI=1S/C21H22P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKey XMQSELBBYSAURN-UHFFFAOYSA-M
Smiles[P+](CCC)(C1C=CC=CC=1)(C1C=CC=CC=1)C1=CC=CC=C1.[Br-]
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MassMS-IW-6135 triphenylpropylphosphonium bromide C21H22BrP (Mass of molecular ion: 384)
Source Temperature: 180 °C Sample Temperature: 240 °C Direct, 75 eV
27.0 2.5 28.0 2.6 39.0 4.0 40.0 1.1 41.0 6.5 42.0 3.3 43.0 7.0 50.0 1.9 51.0 3.7 57.0 1.4 65.0 1.0 77.0 2.1 78.0 2.4 79.0 2.2 80.0 6.5 81.0 2.4 82.0 6.4 91.0 2.4 107.0 12.6 108.0 38.1 109.0 4.1 115.0 2.6 122.0 1.3 124.0 1.2 131.0 2.3 133.0 2.7 139.0 1.4 141.0 1.1 152.0 6.8 153.0 1.7 154.0 1.7 157.0 3.8 170.0 2.0 181.0 1.1 183.0 63.4 184.0 16.1 185.0 10.6 186.0 3.0 199.0 1.9 227.0 1.2 228.0 2.1 261.0 19.6 262.0 100.0 263.0 19.8 264.0 1.9 289.0 18.5 290.0 4.1 303.0 3.9 304.0 4.0 305.0 4.6 306.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H22 Br P 0.040 g : 0.5 ml CDCl3 triphenylpropylphosphonium bromide 
Assign. Shift(ppm)
A 7.84 B 7.83 C 7.72 D 3.696 E 1.717 F 1.245
Hz ppm Int.3145.39 7.871 88 3143.55 7.866 459 3142.33 7.863 655 3140.75 7.859 326 3137.45 7.851 229 3135.25 7.845 1000 3133.79 7.842 944 3130.98 7.835 582 3129.64 7.831 694 3127.32 7.826 574 3125.61 7.821 582 3124.76 7.819 561 3122.68 7.814 913 3121.46 7.811 915 3119.75 7.807 482 3118.53 7.804 515 3116.94 7.800 200 3116.09 7.798 130 3101.20 7.760 173 3100.10 7.758 499 3099.37 7.756 663 3097.90 7.752 406 3096.56 7.749 607 3095.95 7.747 638 3092.90 7.740 508 3091.67 7.736 908 3089.60 7.731 567 3088.62 7.729 660 3087.65 7.726 489 3086.18 7.723 289 3084.35 7.718 360 3083.37 7.716 257 3082.64 7.714 218 3080.93 7.710 351 3079.96 7.707 202 3078.74 7.704 67 1491.82 3.733 151 1488.77 3.726 49 1486.33 3.720 83 1483.52 3.713 126 1481.08 3.706 100 1479.25 3.702 190 1475.59 3.693 198 1473.75 3.688 107 1471.07 3.681 126 1468.63 3.675 80 1466.19 3.669 61 1463.01 3.661 158 703.25 1.760 69 700.07 1.752 36 697.63 1.746 54 695.68 1.741 114 694.46 1.738 131 692.75 1.734 79 690.55 1.728 78 687.01 1.720 184 683.72 1.711 81 681.52 1.706 84 679.57 1.701 137 678.47 1.698 120 676.39 1.693 58 674.19 1.687 41 670.90 1.679 76 505.74 1.266 315 503.91 1.261 326 498.54 1.248 661 496.70 1.243 674 491.09 1.229 286 489.38 1.225 280
in CDCl3
KBr disc
nujol mull
